Molecule

ID:31091

General Information
Structure
Molecular Formula
C₆H₇N₃O₂
Molecular Mass
153.13868
Exact Mass
153.05382648
Charge
0
InChI
InChI=1S/C6H7N3O2/c1-3-2-4(5(10)11)9-6(7)8-3/h2H,1H3,(H,10,11)(H2,7,8,9)
InChIKey
RBPODCKCNCOCMQ-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(N)nc(c1)C(=O)O
Isomeric Smiles
n1c(nc(cc1C(=O)O)C)N
Calculated Properties
JChem
Acid pKa
1.6514177
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2802052
LogD (pH = 7.4)
-2.910144
Log P
-0.7139476
Molar Refractivity
38.8444
Polarizability
13.8891945
Polar Surface Area
89.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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